Information card for entry 7714072

Structure parameters

• Chemical name: 5-bromo-1-phenyl-1H-benzo[d]imidazole
• Formula: C13 H9 Br N2
• Calculated formula: C13 H9 Br N2
• Title of publication: Effect of substitution on deep-blue Ir(III) N-heterocyclic carbene (NHC) emitters
• Authors of publication: Gupta, Rahat; Sahni, Priya; Jana, Salil K.; Negi, Anshul; Pal, Amlan K.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 16.718 ± 0.003 Å
• b: 3.964 ± 0.0008 Å
• c: 16.793 ± 0.004 Å
• α: 90°
• β: 101.542 ± 0.007°
• γ: 90°
• Cell volume: 1090.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No